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All results from a given calculation for LiCl (lithium chloride)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-467.248305
Energy at 298.15K 
HF Energy-467.041371
Nuclear repulsion energy13.262785
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CISD/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 647 647 129.95      

Unscaled Zero Point Vibrational Energy (zpe) 323.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 323.3 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CISD/Def2TZVPP
B
0.69670

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Li1 0.000 0.000 -1.730
Cl2 0.000 0.000 0.305

Atom - Atom Distances (Å)
  Li1 Cl2
Li12.0349
Cl22.0349

picture of lithium chloride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability